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4-Bromo-1-Fluoro-2-Methylbenzene
CAS: 51437-00-4 | C7H6BrF
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51437-00-4
Molecular Formula:
C7H6BrF
Molecular Mass:
189.03 g/mol
Names and Synonyms:
4-Bromo-1-Fluoro-2-Methylbenzene
Benzene, 4-bromo-1-fluoro-2-methyl-
4-Bromo-1-fluoro-2-methylbenzene
2-Fluoro-5-bromotoluene
5-Bromo-2-fluorotoluene
3-Methyl-4-fluoro-1-bromobenzene
1-Bromo-4-fluoro-3-methylbenzene
4-Fluoro-3-methyl-1-bromobenzene
5-Bromo-2-fluoro-1-methylbenzene
Identifiers:
SMILES:
Cc1cc(Br)ccc1F
InChI:
InChI=1S/C7H6BrF/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.03 g/mol | CAS Common Chemistry |
| 189.02700000000002 g/mol | RDKit | |
| 187.963690512 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(Br)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrF/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VXKYOKPNAXNAFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-1-fluoro-2-methylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.8966200000000004 | RDKit |
| Molar Refractivity | 38.83700000000002 | RDKit |
